ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate

C19H12ClF6N3O2S — CID 2768431

IUPACethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(c2ccc(C(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C19H12ClF6N3O2S/c1-2-31-16(30)14-9-32-17(28-14)29(12-5-3-10(4-6-12)18(21,22)23)15-13(20)7-11(8-27-15)19(24,25)26/h3-9H,2H2,1H3
InChIKeyADDOBAGTPYSNNB-UHFFFAOYSA-N
MW495.83 g/mol
LogP6.88
Rot. Bonds5

About ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate

ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate (PubChem CID 2768431) has the molecular formula C19H12ClF6N3O2S and a molecular weight of 495.83 g/mol. Its IUPAC name is ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
PubChem CID2768431
Molecular FormulaC19H12ClF6N3O2S
Molecular Weight495.83 g/mol
Exact Mass495.02
IUPAC Nameethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(c2ccc(C(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C19H12ClF6N3O2S/c1-2-31-16(30)14-9-32-17(28-14)29(12-5-3-10(4-6-12)18(21,22)23)15-13(20)7-11(8-27-15)19(24,25)26/h3-9H,2H2,1H3
InChIKeyADDOBAGTPYSNNB-UHFFFAOYSA-N
XLogP6.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.83
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate (CID 2768431) is ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N(c2ccc(C(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
The InChIKey is ADDOBAGTPYSNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF6N3O2S/c1-2-31-16(30)14-9-32-17(28-14)29(12-5-3-10(4-6-12)18(21,22)23)15-13(20)7-11(8-27-15)19(24,25)26/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate has a molecular weight of 495.83 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2768431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).